1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid

C15H15NO3 — CID 62041152

IUPAC1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid
SMILESCC(C)=CCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C15H15NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyXXVGOVMKKYPCJS-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid

1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid (PubChem CID 62041152) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid
PubChem CID62041152
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid
SMILESCC(C)=CCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C15H15NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyXXVGOVMKKYPCJS-UHFFFAOYSA-N
XLogP2.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid (CID 62041152) is 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid is CC(C)=CCn1c(=O)cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid?
The InChIKey is XXVGOVMKKYPCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid?
1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 62041152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).